4-(tert-Butyl)-N-(2-(pyridin-3-ylmethyl)-1,3-dioxoisoindolin-4-yl)-benzenesulfonamide

ID: ALA3797407

Chembl Id: CHEMBL3797407

PubChem CID: 118197518

Max Phase: Preclinical

Molecular Formula: C24H23N3O4S

Molecular Weight: 449.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1

Standard InChI:  InChI=1S/C24H23N3O4S/c1-24(2,3)17-9-11-18(12-10-17)32(30,31)26-20-8-4-7-19-21(20)23(29)27(22(19)28)15-16-6-5-13-25-14-16/h4-14,26H,15H2,1-3H3

Standard InChI Key:  ULQNFTDICJMQAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3797407

   4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.53

Molecular Weight (Monoisotopic): 449.1409

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 96.44

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.13

CX Basic pKa: 4.53

CX LogP: 2.95

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.61

References

1. Kalindjian SB, Kadnur SV, Hewson CA, Venkateshappa C, Juluri S, Kristam R, Kulkarni B, Mohammed Z, Saxena R, Viswanadhan VN, Aiyar J, McVey D..  (2016)  A New Series of Orally Bioavailable Chemokine Receptor 9 (CCR9) Antagonists; Possible Agents for the Treatment of Inflammatory Bowel Disease.,  59  (7): [PMID:26987013] [10.1021/acs.jmedchem.5b01840]

Source

Source(1):

• Scientific Literature